(2S,4S)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 864101
• 分子式: C15H19FN2O3S
• 平均质量: 326.3863632
• 单一同位素质量: 326.1100417
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3S/c16-11-3-1-10(2-4-11)9-22-6-5-14(19)18-8-12(17)7-13(18)15(20)21/h1-4,12-13H,5-9,17H2,(H,20,21)/t12-,13-/m0/s1
• InChIKey: FTZGXCIXZQAXGZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{3-[(4-fluorobenzyl)thio]propanoyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.4555347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1860147
• LogD (pH = 7.4): -1.1870532
• Log P: -1.1839213
• 摩尔折射率: 82.565 cm^3
• 极化性: 32.20979 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.43
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6